benzoic acid tritetrafluoroborate

C7H6B3F12O2-3 — CID 173117311

IUPACbenzoic acid tritetrafluoroborate
SMILESF[B-](F)(F)F.F[B-](F)(F)F.F[B-](F)(F)F.O=C(O)c1ccccc1
InChIInChI=1S/C7H6O2.3BF4/c8-7(9)6-4-2-1-3-5-6;3*2-1(3,4)5/h1-5H,(H,8,9);;;/q;3*-1
InChIKeyOOFUHKHUEJLJQZ-UHFFFAOYSA-N
MW382.54 g/mol
LogP5.28
Rot. Bonds1

About benzoic acid tritetrafluoroborate

benzoic acid tritetrafluoroborate (PubChem CID 173117311) has the molecular formula C7H6B3F12O2-3 and a molecular weight of 382.54 g/mol. Its IUPAC name is benzoic acid tritetrafluoroborate.

Molecular Properties

Compound Namebenzoic acid tritetrafluoroborate
PubChem CID173117311
Molecular FormulaC7H6B3F12O2-3
Molecular Weight382.54 g/mol
Exact Mass383.05
IUPAC Namebenzoic acid tritetrafluoroborate
SMILESF[B-](F)(F)F.F[B-](F)(F)F.F[B-](F)(F)F.O=C(O)c1ccccc1
InChIInChI=1S/C7H6O2.3BF4/c8-7(9)6-4-2-1-3-5-6;3*2-1(3,4)5/h1-5H,(H,8,9);;;/q;3*-1
InChIKeyOOFUHKHUEJLJQZ-UHFFFAOYSA-N
XLogP5.28
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.54
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of benzoic acid tritetrafluoroborate?
The IUPAC name of benzoic acid tritetrafluoroborate (CID 173117311) is benzoic acid tritetrafluoroborate.
What is the SMILES notation for benzoic acid tritetrafluoroborate?
The canonical SMILES for benzoic acid tritetrafluoroborate is F[B-](F)(F)F.F[B-](F)(F)F.F[B-](F)(F)F.O=C(O)c1ccccc1.
What is the InChIKey of benzoic acid tritetrafluoroborate?
The InChIKey is OOFUHKHUEJLJQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6O2.3BF4/c8-7(9)6-4-2-1-3-5-6;3*2-1(3,4)5/h1-5H,(H,8,9);;;/q;3*-1.
What are the key properties of benzoic acid tritetrafluoroborate?
benzoic acid tritetrafluoroborate has a molecular weight of 382.54 g/mol, XLogP of 5.28, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for benzoic acid tritetrafluoroborate is sourced from PubChem (CID 173117311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).